(1R,3S)-3-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide

• ChemBase编号: 495721
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N(C(=O)[C@H]1C[C@@H](N)CCC1)(Cc1cc2c(OCO2)cc1)Cc1ccncc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N(Cc1ccncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c22-18-3-1-2-17(11-18)21(25)24(12-15-6-8-23-9-7-15)13-16-4-5-19-20(10-16)27-14-26-19/h4-10,17-18H,1-3,11-14,22H2/t17-,18+/m1/s1
• InChIKey: AKWDSZYUNDKGJK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2426524
• LogD (pH = 7.4): -0.7308172
• Log P: 1.8914729
• 摩尔折射率: 101.6237 cm^3
• 极化性: 40.060417 Å^3
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.86
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 5