2-[cyclopentyl(methyl)amino]-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 468056
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(c2ncccn2)C[C@@H]([C@H](C1)NC(=O)CN(C1CCCC1)C)C1CC1
• Canonical SMILES: CN(C1CCCC1)CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncccn1
• InChI: InChI=1S/C19H29N5O/c1-23(15-5-2-3-6-15)13-18(25)22-17-12-24(11-16(17)14-7-8-14)19-20-9-4-10-21-19/h4,9-10,14-17H,2-3,5-8,11-13H2,1H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: MVSIHBFOYPSLES-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N~2~-cyclopentyl-N~1~-[(3R*,4S*)-4-cyclopropyl-1-(2-pyrimidinyl)-3-pyrrolidinyl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.197203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.03417
• LogD (pH = 7.4): 0.72720236
• Log P: 1.8000158
• 摩尔折射率: 98.6631 cm^3
• 极化性: 37.8522 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.74
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6