(1R,5R)-6-(cyclopropylmethyl)-N-(2,5-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 425756
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)Nc2cc(ccc2OC)OC)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)OC
• InChI: InChI=1S/C20H29N3O3/c1-25-17-7-8-19(26-2)18(9-17)21-20(24)23-12-15-5-6-16(13-23)22(11-15)10-14-3-4-14/h7-9,14-16H,3-6,10-13H2,1-2H3,(H,21,24)/t15-,16-/m1/s1
• InChIKey: SALFWWSTFOYMOU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-N-(2,5-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-N-(2,5-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-N-(2,5-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 102.131 cm^3
• 极化性: 39.139553 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
• Acid pKa: 11.646401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.064669
• LogD (pH = 7.4): 0.4491259
• Log P: 2.2072031

Provided by Chembridge

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.26