(3R,4S)-4-cyclopropyl-1-(7-methoxy-4-methylquinolin-2-yl)pyrrolidin-3-amine

• ChemBase编号: 328665
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)OC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H23N3O/c1-11-7-18(20-17-8-13(22-2)5-6-14(11)17)21-9-15(12-3-4-12)16(19)10-21/h5-8,12,15-16H,3-4,9-10,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: NYOGUFSRGNDEDJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(7-methoxy-4-methylquinolin-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(7-methoxy-4-methylquinolin-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(7-methoxy-4-methylquinolin-2-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18093286
• LogD (pH = 7.4): 0.7234548
• Log P: 3.0875554
• 摩尔折射率: 88.506 cm^3
• 极化性: 35.348427 Å^3
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.88
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 3