(1S,5R)-6-(cyclopropylmethyl)-3-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 531591
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncc(cc1)CC)CC1CC1
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H29N3/c1-2-15-5-7-18(20-9-15)13-21-10-17-6-8-19(14-21)22(12-17)11-16-3-4-16/h5,7,9,16-17,19H,2-4,6,8,10-14H2,1H3/t17-,19+/m0/s1
• InChIKey: MQMDIJVMDHUNKV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.50297374
• LogD (pH = 7.4): 1.4352328
• Log P: 2.934215
• 摩尔折射率: 91.3773 cm^3
• 极化性: 36.02942 Å^3
• 极化表面积: 19.37 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: 2.49
• LOG S: -1.2
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5