[(2-methoxy-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)methyl]dimethylamine

• ChemBase编号: 717080
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(c(cc1)OC)CN(C)C)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1CN(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C23H37N3O/c1-18(2)10-11-26-15-20-6-8-22(26)17-25(14-20)13-19-7-9-23(27-5)21(12-19)16-24(3)4/h7,9-10,12,20,22H,6,8,11,13-17H2,1-5H3/t20-,22+/m0/s1
• InChIKey: GZSJWGJQSMRBOH-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxy-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(2-methoxy-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)methyl]dimethylamine
• 别名: (2-methoxy-5-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2916458
• LogD (pH = 7.4): 1.5827048
• Log P: 3.47682
• 摩尔折射率: 116.5963 cm^3
• 极化性: 45.237373 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.97
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7