methyl 2-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 349949
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(N2C[C@H]([C@@H](C2)N(C)C)C(C)C)nc2c(n1C)ccc(C(=O)OC)c2
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)14-10-23(11-17(14)21(3)4)19-20-15-9-13(18(24)25-6)7-8-16(15)22(19)5/h7-9,12,14,17H,10-11H2,1-6H3/t14-,17+/m0/s1
• InChIKey: FGIPFDPLJKHOHZ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 2-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxylate
• 别名: methyl 2-[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.049627513
• LogD (pH = 7.4): 1.4172328
• Log P: 3.4567087
• 摩尔折射率: 99.9441 cm^3
• 极化性: 39.337452 Å^3
• 极化表面积: 50.6 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: 3.2
• LOG S: -3.44
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5