3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 342033
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)CCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1[nH]c2c(n1)c(C)c(cc2)C)C
• InChI: InChI=1S/C21H32N4O/c1-13(2)16-11-25(12-18(16)24(5)6)20(26)10-9-19-22-17-8-7-14(3)15(4)21(17)23-19/h7-8,13,16,18H,9-12H2,1-6H3,(H,22,23)/t16-,18+/m0/s1
• InChIKey: VUZSEUOHWGNMNA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 12.600185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.838958
• LogD (pH = 7.4): 1.3569537
• Log P: 3.0524416
• 摩尔折射率: 106.1522 cm^3
• 极化性: 42.301598 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.58
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5