N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 621953
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCOCC2)C2CC2)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-11-17(12(2)24-20-11)18(22)19-16-10-21(9-15(16)13-3-4-13)14-5-7-23-8-6-14/h13-16H,3-10H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: BWQNXJSESMQGHG-CVEARBPZSA-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]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.438227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8190184
• LogD (pH = 7.4): -1.2626634
• Log P: 0.41825697
• 摩尔折射率: 92.0413 cm^3
• 极化性: 34.84372 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.8
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4