(3S,4R)-N,N-dimethyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 824916
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C)c2)N1CCOCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C22H33N5O2/c1-5-6-17-14-27(15-20(17)24(2)3)21(28)16-7-8-19-18(13-16)23-22(25(19)4)26-9-11-29-12-10-26/h7-8,13,17,20H,5-6,9-12,14-15H2,1-4H3/t17-,20-/m1/s1
• InChIKey: IEIFIMQZZMYIHN-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.688258
• LogD (pH = 7.4): 1.0296977
• Log P: 2.6902733
• 摩尔折射率: 115.9175 cm^3
• 极化性: 45.073524 Å^3
• 极化表面积: 53.84 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: 0
• Log P: 1.08
• LOG S: -3.04
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5