(1R,6S)-9-methyl-3-[2-(morpholine-4-carbonyl)pyridin-4-yl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 583892
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ncc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1ccnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H26N4O2/c1-20-14-2-3-16(20)13-22(7-5-14)15-4-6-19-17(12-15)18(23)21-8-10-24-11-9-21/h4,6,12,14,16H,2-3,5,7-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: ZOCDJIAGZJXVTE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[2-(morpholine-4-carbonyl)pyridin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[2-(morpholine-4-carbonyl)pyridin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[2-(4-morpholinylcarbonyl)-4-pyridinyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5429888
• LogD (pH = 7.4): -1.0297189
• Log P: 0.7613705
• 摩尔折射率: 93.7009 cm^3
• 极化性: 35.54389 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.86
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2