2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}acetamide

• ChemBase编号: 627722
• 分子式: C31H34N2O3S
• 平均质量: 514.67826
• 单一同位素质量: 514.22901396
• SMILES: C12(C3C=CC2CC3CNC(=O)COc2c(cc(c3csc4c3cccc4)cc2)CN2CCOCC2)CC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C31H34N2O3S/c34-30(32-17-22-16-24-6-7-27(22)31(24)9-10-31)19-36-28-8-5-21(15-23(28)18-33-11-13-35-14-12-33)26-20-37-29-4-2-1-3-25(26)29/h1-8,15,20,22,24,27H,9-14,16-19H2,(H,32,34)
• InChIKey: NMOWWIKKDFYUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 5.74
• LOG S: -6.26

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 15.344124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4488487
• LogD (pH = 7.4): 4.445282
• Log P: 4.4978833
• 摩尔折射率: 148.1953 cm^3
• 极化性: 59.72421 Å^3
• 极化表面积: 50.8 Å^2