2-(carbamoylamino)-N-[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 367649
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CNC(=O)N)C1)C1CC1)C/C(=C/c1occc1)/C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C/C(=C/c1ccco1)/C)CNC(=O)N
• InChI: InChI=1S/C18H26N4O3/c1-12(7-14-3-2-6-25-14)9-22-10-15(13-4-5-13)16(11-22)21-17(23)8-20-18(19)24/h2-3,6-7,13,15-16H,4-5,8-11H2,1H3,(H,21,23)(H3,19,20,24)/b12-7+/t15-,16+/m1/s1
• InChIKey: URSLJSFDXNXKNF-KQWWGNALSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.744967
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.448912
• LogD (pH = 7.4): -0.67715216
• Log P: 0.10658748
• 摩尔折射率: 94.7964 cm^3
• 极化性: 36.456356 Å^3
• 极化表面积: 100.6 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: 4
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.64
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 7