N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 855630
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCn1c(=O)cccc1)C1CC1)C1CCOCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1)CCn1ccccc1=O
• InChI: InChI=1S/C20H29N3O3/c24-19(6-10-22-9-2-1-3-20(22)25)21-18-14-23(13-17(18)15-4-5-15)16-7-11-26-12-8-16/h1-3,9,15-18H,4-8,10-14H2,(H,21,24)/t17-,18+/m1/s1
• InChIKey: KYAOWEQDEGFTDT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-(2-oxopyridin-1-yl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-3-(2-oxo-1(2H)-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.668539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3554368
• LogD (pH = 7.4): -2.1298456
• Log P: 0.047485366
• 摩尔折射率: 101.2699 cm^3
• 极化性: 38.813026 Å^3
• 极化表面积: 61.88 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: 1.77
• LOG S: -3.33
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6