(3S,4R)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 699797
• 分子式: C18H27ClN4
• 平均质量: 334.88678
• 单一同位素质量: 334.19242456
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C18H27ClN4/c1-12(2)13-9-23(11-17(13)21(3)4)10-15-18-14(19)7-6-8-16(18)22(5)20-15/h6-8,12-13,17H,9-11H2,1-5H3/t13-,17+/m0/s1
• InChIKey: BAASAWVLAXOBDX-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2668458
• LogD (pH = 7.4): 0.91021395
• Log P: 3.224655
• 摩尔折射率: 108.2661 cm^3
• 极化性: 39.036175 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.31
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4