(1R,2R)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 618034
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)[C@@H]1C[C@H]1c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C24H26N4O/c1-28(15-12-20-11-5-6-13-25-20)23-19(10-7-14-26-23)17-27-24(29)22-16-21(22)18-8-3-2-4-9-18/h2-11,13-14,21-22H,12,15-17H2,1H3,(H,27,29)/t21-,22+/m0/s1
• InChIKey: QNVAURJGQZSNLB-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.298717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4636943
• LogD (pH = 7.4): 3.398183
• Log P: 3.4285944
• 摩尔折射率: 115.2361 cm^3
• 极化性: 44.00079 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.68
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8