N-[(3R,5S)-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase编号: 732937
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)[C@H]2NC[C@H](NC(=O)c3occc3)C2)[C@H]2C[C@H]3C[C@@H](C2)C[C@H](C1)C3
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)[C@H]1NC[C@@H](C1)NC(=O)c1ccco1
• InChI: InChI=1S/C20H27N3O3/c24-19(18-2-1-3-26-18)22-15-9-17(21-10-15)20(25)23-11-14-5-12-4-13(6-14)8-16(23)7-12/h1-3,12-17,21H,4-11H2,(H,22,24)/t12-,13+,14+,15-,16-,17+/m1/s1
• InChIKey: IOSNMRLAYLZXKX-YTLBIWTGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]pyrrolidin-3-yl]furan-2-carboxamide
• 别名: N-{(3R,5S)-5-[(1R,3R,6S,8S)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]pyrrolidin-3-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.12212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2156665
• LogD (pH = 7.4): -0.7450841
• Log P: 0.82297915
• 摩尔折射率: 96.2097 cm^3
• 极化性: 37.50535 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.07
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3