(3R,4S)-4-cyclopropyl-1-(6,8-dimethoxy-4-methylquinolin-2-yl)pyrrolidin-3-amine

• ChemBase编号: 653719
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3OC)OC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1cc(OC)c2c(c1)c(C)cc(n2)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C19H25N3O2/c1-11-6-18(22-9-15(12-4-5-12)16(20)10-22)21-19-14(11)7-13(23-2)8-17(19)24-3/h6-8,12,15-16H,4-5,9-10,20H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HKMQESMYLWKGEZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(6,8-dimethoxy-4-methylquinolin-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(6,8-dimethoxy-4-methylquinolin-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(6,8-dimethoxy-4-methylquinolin-2-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08613179
• LogD (pH = 7.4): 0.5701499
• Log P: 2.9298842
• 摩尔折射率: 94.9692 cm^3
• 极化性: 37.84836 Å^3
• 极化表面积: 60.61 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: 1
• Log P: 1.25
• LOG S: -1.65
• 极化表面积: 60.61 Å^2
• 可自由旋转的化学键: 4