N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase编号: 596234
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cc2c(s1)cccc2)C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C19H23N3O2S/c1-21(11-16-8-13-4-2-3-5-17(13)25-16)19(24)12-22-10-15-7-6-14(20-15)9-18(22)23/h2-5,8,14-15,20H,6-7,9-12H2,1H3/t14-,15+/m1/s1
• InChIKey: ZWKPMVJUVGEFHU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-(1-benzothien-2-ylmethyl)-N-methyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.455212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.84197
• LogD (pH = 7.4): -1.0213375
• Log P: 1.3676639
• 摩尔折射率: 97.4424 cm^3
• 极化性: 39.23176 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4