N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 487050
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCN2C(=O)CCCC2)C1)C1CC1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCN1CCCCC1=O)\C
• InChI: InChI=1S/C20H33N3O2/c1-3-15(2)12-22-13-17(16-7-8-16)18(14-22)21-19(24)9-11-23-10-5-4-6-20(23)25/h3,16-18H,4-14H2,1-2H3,(H,21,24)/b15-3+/t17-,18+/m1/s1
• InChIKey: CBTQSQLGWREDRN-KTKJYAEASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}-3-(2-oxo-1-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.900584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8563442
• LogD (pH = 7.4): -0.22238758
• Log P: 1.2956429
• 摩尔折射率: 100.7262 cm^3
• 极化性: 39.080364 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7