N-(pyridin-2-ylmethyl)-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]pyridine-2-carboxamide

• ChemBase编号: 581541
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1cc(C(=O)NCc2ncccc2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)NCc1ccccn1
• InChI: InChI=1S/C22H26N4O/c27-22(25-13-18-3-1-2-5-23-18)21-12-19(4-6-24-21)26-14-17-8-15-7-16(9-17)11-20(26)10-15/h1-6,12,15-17,20H,7-11,13-14H2,(H,25,27)/t15-,16+,17+,20-
• InChIKey: ZXNIPEMVSKDBBW-LUCUAQJZSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]pyridine-2-carboxamide
• 别名: 4-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-yl]-N-(2-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.420931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6352193
• LogD (pH = 7.4): 2.7120335
• Log P: 2.7130792
• 摩尔折射率: 104.9155 cm^3
• 极化性: 40.16607 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.58
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4