(1R,5R)-6-(cyclopropylmethyl)-N-(3,4-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 371784
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)Nc2cc(c(cc2)OC)OC)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H29N3O3/c1-25-18-8-6-16(9-19(18)26-2)21-20(24)23-12-15-5-7-17(13-23)22(11-15)10-14-3-4-14/h6,8-9,14-15,17H,3-5,7,10-13H2,1-2H3,(H,21,24)/t15-,17-/m1/s1
• InChIKey: DIDGNWFQPWFVOS-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-N-(3,4-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-N-(3,4-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-N-(3,4-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.56867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0821273
• LogD (pH = 7.4): 0.40684947
• Log P: 2.2072031
• 摩尔折射率: 102.131 cm^3
• 极化性: 39.13982 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5