(3R,4S)-4-cyclopropyl-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 571557
• 分子式: C17H18F3N3
• 平均质量: 321.3401296
• 单一同位素质量: 321.14528225
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C17H18F3N3/c18-17(19,20)13-3-1-2-11-15(6-7-22-16(11)13)23-8-12(10-4-5-10)14(21)9-23/h1-3,6-7,10,12,14H,4-5,8-9,21H2/t12-,14+/m1/s1
• InChIKey: TXVDKZGWCHKEIT-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9401418
• LogD (pH = 7.4): 0.59214026
• Log P: 3.0151963
• 摩尔折射率: 82.6618 cm^3
• 极化性: 31.973562 Å^3
• 极化表面积: 42.15 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: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.72
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3