(1S,5R)-6-(cyclopropylmethyl)-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 559585
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1([C@H]2CN(C3CCN(C(=O)c4ncccc4)CC3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H32N4O/c27-22(21-3-1-2-10-23-21)24-11-8-19(9-12-24)26-15-18-6-7-20(16-26)25(14-18)13-17-4-5-17/h1-3,10,17-20H,4-9,11-16H2/t18-,20-/m1/s1
• InChIKey: BNYZDJQDPNPQMQ-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[1-(2-pyridinylcarbonyl)-4-piperidinyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.853982
• LogD (pH = 7.4): -0.7888949
• Log P: 1.6640053
• 摩尔折射率: 107.6655 cm^3
• 极化性: 41.87272 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4