(1R,5R)-6-(cyclobutylmethyl)-3-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 553687
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(c2cc(C(=O)N3CCCC3)ccn2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)N1CCCC1
• InChI: InChI=1S/C22H32N4O/c27-22(24-10-1-2-11-24)19-8-9-23-21(12-19)26-15-18-6-7-20(16-26)25(14-18)13-17-4-3-5-17/h8-9,12,17-18,20H,1-7,10-11,13-16H2/t18-,20-/m1/s1
• InChIKey: ACGZSYOKCVJEPC-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-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): -0.6059618
• LogD (pH = 7.4): 0.607752
• Log P: 2.8042164
• 摩尔折射率: 109.4705 cm^3
• 极化性: 41.477863 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.65
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4