(1S,5R)-6-(cyclopropylmethyl)-3-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 857853
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(N2CCOCC2)ccc1)CC1CC1
• Canonical SMILES: O1CCN(CC1)c1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H33N3O/c1-2-19(12-21(3-1)24-8-10-26-11-9-24)13-23-14-20-6-7-22(17-23)25(16-20)15-18-4-5-18/h1-3,12,18,20,22H,4-11,13-17H2/t20-,22+/m0/s1
• InChIKey: GHEOQNLMHBAYDX-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3-morpholin-4-ylbenzyl)-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): -0.67755246
• LogD (pH = 7.4): 1.4203396
• Log P: 3.001969
• 摩尔折射率: 107.9173 cm^3
• 极化性: 41.776028 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.6
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5