6-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 397303
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CCC2(C(C2)C(=O)NCC2(c3ccccc3)CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C29H33N3O4/c33-25(19-32-23-10-4-5-11-24(23)36-27(32)35)31-16-14-28(15-17-31)18-22(28)26(34)30-20-29(12-6-7-13-29)21-8-2-1-3-9-21/h1-5,8-11,22H,6-7,12-20H2,(H,30,34)
• InChIKey: NFYWLWFJLUGWHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0731535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1087887
• LogD (pH = 7.4): 3.1087894
• Log P: 3.1087894
• 摩尔折射率: 135.0397 cm^3
• 极化性: 52.600033 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.34
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6