N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-amine

• ChemBase编号: 594446
• 分子式: C18H22FN3
• 平均质量: 299.3857832
• 单一同位素质量: 299.17977594
• SMILES: c12nc(cc(c1cc1c(c2)CCC1)C)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNc1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C18H22FN3/c1-11-5-18(21-10-15-8-14(19)9-20-15)22-17-7-13-4-2-3-12(13)6-16(11)17/h5-7,14-15,20H,2-4,8-10H2,1H3,(H,21,22)/t14-,15-/m0/s1
• InChIKey: NJLCBTZREVSWFC-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28078842
• LogD (pH = 7.4): 2.0771146
• Log P: 3.5637984
• 摩尔折射率: 87.9704 cm^3
• 极化性: 34.16509 Å^3
• 极化表面积: 36.95 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: 2
• Log P: 2.85
• LOG S: -2.81
• 极化表面积: 36.95 Å^2
• 可自由旋转的化学键: 3