N-[(3R,4S)-1-(2-carbamoylethyl)-4-cyclopropylpyrrolidin-3-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 411542
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCC(=O)N)c2NCCCc2ccc1
• Canonical SMILES: NC(=O)CCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C20H28N4O2/c21-18(25)8-10-24-11-16(13-6-7-13)17(12-24)23-20(26)15-5-1-3-14-4-2-9-22-19(14)15/h1,3,5,13,16-17,22H,2,4,6-12H2,(H2,21,25)(H,23,26)/t16-,17+/m1/s1
• InChIKey: FQQPDMGXZUVXPU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-carbamoylethyl)-4-cyclopropylpyrrolidin-3-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-carbamoylethyl)-4-cyclopropylpyrrolidin-3-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-[(3R*,4S*)-1-(3-amino-3-oxopropyl)-4-cyclopropyl-3-pyrrolidinyl]-1,2,3,4-tetrahydro-8-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.39435
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8901418
• LogD (pH = 7.4): -0.26575473
• Log P: 1.2768828
• 摩尔折射率: 103.0932 cm^3
• 极化性: 38.717068 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6