(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 612572
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C22H30N4O2/c1-24(2)20-14-26(13-18(20)15-9-11-16(28-4)12-10-15)22(27)21-17-7-5-6-8-19(17)25(3)23-21/h9-12,18,20H,5-8,13-14H2,1-4H3/t18-,20+/m0/s1
• InChIKey: KSAPINFKIMRYNI-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15381573
• LogD (pH = 7.4): 1.5970045
• Log P: 2.7235992
• 摩尔折射率: 122.5352 cm^3
• 极化性: 42.177254 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4