(1R,5R)-6-(cyclopropylmethyl)-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 344514
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H31N3O3/c25-21(18-9-20(27-15-18)14-22-5-7-26-8-6-22)24-12-17-3-4-19(13-24)23(11-17)10-16-1-2-16/h9,15-17,19H,1-8,10-14H2/t17-,19-/m1/s1
• InChIKey: BOWNEFNSMGXTPZ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[5-(morpholin-4-ylmethyl)-3-furoyl]-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): -2.1626165
• LogD (pH = 7.4): -0.1810062
• Log P: 1.2521642
• 摩尔折射率: 104.7514 cm^3
• 极化性: 40.33175 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.61
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5